dimethyl 2-[[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-methylsulfanylmethylidene]propanedioate

C13H17N3O6S — CID 10337486

IUPACdimethyl 2-[[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-methylsulfanylmethylidene]propanedioate
SMILESCCOC(=O)c1cn[nH]c1NC(SC)=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H17N3O6S/c1-5-22-11(17)7-6-14-16-9(7)15-10(23-4)8(12(18)20-2)13(19)21-3/h6H,5H2,1-4H3,(H2,14,15,16)
InChIKeyAJMVWRXDQYHXMX-UHFFFAOYSA-N
MW343.36 g/mol
LogP0.92
Rot. Bonds7

About dimethyl 2-[[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-methylsulfanylmethylidene]propanedioate

dimethyl 2-[[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-methylsulfanylmethylidene]propanedioate (PubChem CID 10337486) has the molecular formula C13H17N3O6S and a molecular weight of 343.36 g/mol. Its IUPAC name is dimethyl 2-[[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-methylsulfanylmethylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-methylsulfanylmethylidene]propanedioate
PubChem CID10337486
Molecular FormulaC13H17N3O6S
Molecular Weight343.36 g/mol
Exact Mass343.08
IUPAC Namedimethyl 2-[[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-methylsulfanylmethylidene]propanedioate
SMILESCCOC(=O)c1cn[nH]c1NC(SC)=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H17N3O6S/c1-5-22-11(17)7-6-14-16-9(7)15-10(23-4)8(12(18)20-2)13(19)21-3/h6H,5H2,1-4H3,(H2,14,15,16)
InChIKeyAJMVWRXDQYHXMX-UHFFFAOYSA-N
XLogP0.92
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(2-amino-2-methylpropanoyl)amino]-1H-pyrazole-4-carboxylate
CID 110479995
3-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-3-oxopropanoic acid
CID 110480106
4-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-4-oxobutanoic acid
CID 15703585
ethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate
CID 110470734
ethyl 5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-1H-pyrazole-4-carboxylate
CID 110482748
ethyl 5-[(5-oxopyrrolidine-2-carbonyl)amino]-1H-pyrazole-4-carboxylate
CID 110471741
6-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 19587998
4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid
CID 19599802
ethyl 5-(1-methoxyethyl)-1H-pyrazole-4-carboxylate
CID 86692037
ethyl 5-[(E)-1-(hydroxyamino)ethylideneamino]-1H-pyrazole-4-carboxylate
CID 18355211
ethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate
CID 135528316
ethyl 5-[2-(methylamino)ethyl]-1H-pyrazole-4-carboxylate
CID 175411581

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-methylsulfanylmethylidene]propanedioate?
The IUPAC name of dimethyl 2-[[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-methylsulfanylmethylidene]propanedioate (CID 10337486) is dimethyl 2-[[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-methylsulfanylmethylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-methylsulfanylmethylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-methylsulfanylmethylidene]propanedioate is CCOC(=O)c1cn[nH]c1NC(SC)=C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-methylsulfanylmethylidene]propanedioate?
The InChIKey is AJMVWRXDQYHXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6S/c1-5-22-11(17)7-6-14-16-9(7)15-10(23-4)8(12(18)20-2)13(19)21-3/h6H,5H2,1-4H3,(H2,14,15,16).
What are the key properties of dimethyl 2-[[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-methylsulfanylmethylidene]propanedioate?
dimethyl 2-[[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-methylsulfanylmethylidene]propanedioate has a molecular weight of 343.36 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-methylsulfanylmethylidene]propanedioate is sourced from PubChem (CID 10337486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).